2-[4-formyloxy-6-[4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-6-[4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]pyridine-4-carboxylic acid

C54H54N4O4S4 — CID 140822285

IUPAC2-[4-formyloxy-6-[4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-6-[4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]pyridine-4-carboxylic acid
SMILESCCCCCCCCc1ccc(-c2ccc(-c3ccnc(-c4cc(-c5ccc(-c6ccc(CCCCCCCC)s6)s5)cc(-c5cc(OC=O)cc(-c6cc(C(=O)O)ccn6)n5)n4)c3)s2)s1
InChIInChI=1S/C54H54N4O4S4/c1-3-5-7-9-11-13-15-40-17-19-50(63-40)52-23-21-48(65-52)36-25-27-55-42(29-36)44-31-38(49-22-24-53(66-49)51-20-18-41(64-51)16-14-12-10-8-6-4-2)32-45(57-44)47-34-39(62-35-59)33-46(58-47)43-30-37(54(60)61)26-28-56-43/h17-35H,3-16H2,1-2H3,(H,60,61)
InChIKeyJIIBHCJQAURAPV-UHFFFAOYSA-N
MW951.32 g/mol
LogP16.22
Rot. Bonds24

About 2-[4-formyloxy-6-[4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-6-[4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]pyridine-4-carboxylic acid

2-[4-formyloxy-6-[4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-6-[4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]pyridine-4-carboxylic acid (PubChem CID 140822285) has the molecular formula C54H54N4O4S4 and a molecular weight of 951.32 g/mol. Its IUPAC name is 2-[4-formyloxy-6-[4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-6-[4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-formyloxy-6-[4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-6-[4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]pyridine-4-carboxylic acid
PubChem CID140822285
Molecular FormulaC54H54N4O4S4
Molecular Weight951.32 g/mol
Exact Mass950.30
IUPAC Name2-[4-formyloxy-6-[4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-6-[4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]pyridine-4-carboxylic acid
SMILESCCCCCCCCc1ccc(-c2ccc(-c3ccnc(-c4cc(-c5ccc(-c6ccc(CCCCCCCC)s6)s5)cc(-c5cc(OC=O)cc(-c6cc(C(=O)O)ccn6)n5)n4)c3)s2)s1
InChIInChI=1S/C54H54N4O4S4/c1-3-5-7-9-11-13-15-40-17-19-50(63-40)52-23-21-48(65-52)36-25-27-55-42(29-36)44-31-38(49-22-24-53(66-49)51-20-18-41(64-51)16-14-12-10-8-6-4-2)32-45(57-44)47-34-39(62-35-59)33-46(58-47)43-30-37(54(60)61)26-28-56-43/h17-35H,3-16H2,1-2H3,(H,60,61)
InChIKeyJIIBHCJQAURAPV-UHFFFAOYSA-N
XLogP16.22
TPSA115.16 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds24
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500951.32
LogP ≤ 516.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[4-formyloxy-6-[4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-6-[4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]pyridine-4-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2-[3-[5-(5-octylthiophen-2-yl)thiophen-2-yl]phenyl]-6-[4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine
CID 58321391
2-(4-carboxy-2-pyridinyl)-6-[4-[5-(5-pentylsulfanylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid
CID 129070298
[2-[4-formyloxy-6-[4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-[4-[5-tri(propan-2-yl)silylthiophen-2-yl]-2-pyridinyl]but-1-enyl]azanide;isothiocyanate
CID 153435341
2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;2-[4-(5-hexylsulfanylthiophen-2-yl)-2-pyridinyl]-4-(5-methylthiophen-2-yl)pyridine;ruthenium(2+);diisothiocyanate
CID 159903811
[2-[4-formyloxy-6-[4-[2-(3-hexylthiophen-2-yl)ethynyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;4-(5-hexylthiophen-2-yl)-2,6-bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+)
CID 140780450
[2-[4-[5-(N-phenylanilino)thiophen-2-yl]-2-pyridinyl]-6-pyrimidin-2-yl-4-pyridinyl] formate
CID 158356478
2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;5-(5-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate
CID 145155775
[2-[4-formyloxy-6-[4-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-3-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate
CID 129061529
2-bromo-5-(5-hexylthiophen-2-yl)thiophene;4-methyl-2-(3-methylphenyl)-6-(4-methyl-2-pyridinyl)pyridine;4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2-[3-[5-(5-octylthiophen-2-yl)thiophen-2-yl]phenyl]-6-[4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine
CID 161021702
[2-[4-formyloxy-6-[4-[2-(3-hexyl-5-methylthiophen-2-yl)ethynyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;4-(5-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate
CID 140780418
[2-[4-formyloxy-6-[4-(5-hexyl-2-thiophen-2-ylthiophen-3-yl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;4-(5-pentylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate
CID 153435230
[2-[6-[4-[3,4-dimethyl-5-(3,4,5-trimethylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;5-(5-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate
CID 153435318

Frequently Asked Questions

What is the IUPAC name of 2-[4-formyloxy-6-[4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-6-[4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[4-formyloxy-6-[4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-6-[4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]pyridine-4-carboxylic acid (CID 140822285) is 2-[4-formyloxy-6-[4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-6-[4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[4-formyloxy-6-[4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-6-[4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[4-formyloxy-6-[4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-6-[4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]pyridine-4-carboxylic acid is CCCCCCCCc1ccc(-c2ccc(-c3ccnc(-c4cc(-c5ccc(-c6ccc(CCCCCCCC)s6)s5)cc(-c5cc(OC=O)cc(-c6cc(C(=O)O)ccn6)n5)n4)c3)s2)s1.
What is the InChIKey of 2-[4-formyloxy-6-[4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-6-[4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]pyridine-4-carboxylic acid?
The InChIKey is JIIBHCJQAURAPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H54N4O4S4/c1-3-5-7-9-11-13-15-40-17-19-50(63-40)52-23-21-48(65-52)36-25-27-55-42(29-36)44-31-38(49-22-24-53(66-49)51-20-18-41(64-51)16-14-12-10-8-6-4-2)32-45(57-44)47-34-39(62-35-59)33-46(58-47)43-30-37(54(60)61)26-28-56-43/h17-35H,3-16H2,1-2H3,(H,60,61).
What are the key properties of 2-[4-formyloxy-6-[4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-6-[4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]pyridine-4-carboxylic acid?
2-[4-formyloxy-6-[4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-6-[4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]pyridine-4-carboxylic acid has a molecular weight of 951.32 g/mol, XLogP of 16.22, 24 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-formyloxy-6-[4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-6-[4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 140822285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).